1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine

C22H26N6O4S — CID 645667

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N6O4S/c1-17-2-5-19(6-3-17)33(29,30)15-28-22(23-24-25-28)14-27-10-8-26(9-11-27)13-18-4-7-20-21(12-18)32-16-31-20/h2-7,12H,8-11,13-16H2,1H3
InChIKeyXXUORDLSPUYDAF-UHFFFAOYSA-N
MW470.56 g/mol
LogP1.46
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 645667) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
PubChem CID645667
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N6O4S/c1-17-2-5-19(6-3-17)33(29,30)15-28-22(23-24-25-28)14-27-10-8-26(9-11-27)13-18-4-7-20-21(12-18)32-16-31-20/h2-7,12H,8-11,13-16H2,1H3
InChIKeyXXUORDLSPUYDAF-UHFFFAOYSA-N
XLogP1.46
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine with MolForge

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Related Compounds

1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(2,3-Dimethoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 655693
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-tert-butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 3193631
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603028
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazine
CID 648376
1-Benzo[1,3]dioxol-5-ylmethyl-4-(1-benzyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649955
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine;hydrochloride
CID 16192876
1-(1,3-Benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 1448650
1-(1,3-Benzodioxol-5-ylmethyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 651919
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine
CID 3210185
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 3210201
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine (CID 645667) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is XXUORDLSPUYDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-17-2-5-19(6-3-17)33(29,30)15-28-22(23-24-25-28)14-27-10-8-26(9-11-27)13-18-4-7-20-21(12-18)32-16-31-20/h2-7,12H,8-11,13-16H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 470.56 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).